(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate

C21H15NO6 — CID 1069094

IUPAC(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H15NO6/c23-20(14-27-18-12-8-17(9-13-18)22(25)26)28-19-10-6-16(7-11-19)21(24)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyAHSSLKVTYKSBCF-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.81
Rot. Bonds7

About (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate

(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate (PubChem CID 1069094) has the molecular formula C21H15NO6 and a molecular weight of 377.35 g/mol. Its IUPAC name is (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate.

Molecular Properties

Compound Name(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
PubChem CID1069094
Molecular FormulaC21H15NO6
Molecular Weight377.35 g/mol
Exact Mass377.09
IUPAC Name(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H15NO6/c23-20(14-27-18-12-8-17(9-13-18)22(25)26)28-19-10-6-16(7-11-19)21(24)15-4-2-1-3-5-15/h1-13H,14H2
InChIKeyAHSSLKVTYKSBCF-UHFFFAOYSA-N
XLogP3.81
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl) 2-(4-benzoylphenoxy)acetate
CID 8881767
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
3-phenylpropyl 4-[2-(4-nitrophenoxy)acetyl]oxybenzoate
CID 17137975
(4-benzoylphenyl) 2-pyridin-4-yloxyacetate
CID 23732050
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
methyl 4-[2-(4-benzoylphenoxy)acetyl]oxybenzoate
CID 8001541
(2-nitrophenyl) 2-(4-nitrophenoxy)acetate
CID 3340763
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
naphthalen-2-yl 2-(4-benzoylphenoxy)acetate
CID 7926828
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
1-(4-nitrophenoxy)-3-phenylpropan-2-one
CID 61031518
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216

Frequently Asked Questions

What is the IUPAC name of (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate?
The IUPAC name of (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate (CID 1069094) is (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate.
What is the SMILES notation for (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate?
The canonical SMILES for (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate is O=C(COc1ccc([N+](=O)[O-])cc1)Oc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate?
The InChIKey is AHSSLKVTYKSBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO6/c23-20(14-27-18-12-8-17(9-13-18)22(25)26)28-19-10-6-16(7-11-19)21(24)15-4-2-1-3-5-15/h1-13H,14H2.
What are the key properties of (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate?
(4-benzoylphenyl) 2-(4-nitrophenoxy)acetate has a molecular weight of 377.35 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoylphenyl) 2-(4-nitrophenoxy)acetate is sourced from PubChem (CID 1069094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).